DOI: 10.14469/hpc/2229 Metadata

Created: 2017-03-04 17:52

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

Filename	Size	Type	Description
input.gjf	427	chemical/x-gaussian-input	Gaussian input file
gaussian.log	54KB	chemical/x-gaussian-log	Gaussian log file
checkpoint.fchk	399KB	chemical/x-gaussian-checkpoint	Formatted checkpoint file
cml.xml	798	chemical/x-cml	Optimised geometry
wavefunction.wfn	46KB	chemical/x-gaussian-wavefunction	'Wavefunction'

Member of collection / collaboration

DOI	Description
10.14469/hpc/333	blog

Subject Keywords

Keyword	Value
inchi	InChI=1S/C4/c1-3-2-4(1)3
inchikey	BEMJFDKMIISOFB-UHFFFAOYSA-N

Edit